2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine

C20H28BrN3O — CID 109393192

IUPAC2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CC1(c2cccc(Br)c2)CC1)NCCC1=CCOCC1
InChIInChI=1S/C20H28BrN3O/c1-2-22-19(23-11-6-16-7-12-25-13-8-16)24-15-20(9-10-20)17-4-3-5-18(21)14-17/h3-5,7,14H,2,6,8-13,15H2,1H3,(H2,22,23,24)
InChIKeyXBSVKTRUWXNEOC-UHFFFAOYSA-N
MW406.37 g/mol
LogP3.77
Rot. Bonds7

About 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine

2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine (PubChem CID 109393192) has the molecular formula C20H28BrN3O and a molecular weight of 406.37 g/mol. Its IUPAC name is 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine
PubChem CID109393192
Molecular FormulaC20H28BrN3O
Molecular Weight406.37 g/mol
Exact Mass405.14
IUPAC Name2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CC1(c2cccc(Br)c2)CC1)NCCC1=CCOCC1
InChIInChI=1S/C20H28BrN3O/c1-2-22-19(23-11-6-16-7-12-25-13-8-16)24-15-20(9-10-20)17-4-3-5-18(21)14-17/h3-5,7,14H,2,6,8-13,15H2,1H3,(H2,22,23,24)
InChIKeyXBSVKTRUWXNEOC-UHFFFAOYSA-N
XLogP3.77
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109393191
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111572863
N-[2-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111572624
N-[2-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111572637
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine
CID 109393270
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111572766
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111572629
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(2,2-diphenylethyl)-3-ethylguanidine;hydroiodide
CID 109392523
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide
CID 111572858
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111572708
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 111572811
2-[2-(2-chlorophenyl)ethyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine
CID 109396455

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine?
The IUPAC name of 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine (CID 109393192) is 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine.
What is the SMILES notation for 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine?
The canonical SMILES for 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine is CCN/C(=N\CC1(c2cccc(Br)c2)CC1)NCCC1=CCOCC1.
What is the InChIKey of 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine?
The InChIKey is XBSVKTRUWXNEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN3O/c1-2-22-19(23-11-6-16-7-12-25-13-8-16)24-15-20(9-10-20)17-4-3-5-18(21)14-17/h3-5,7,14H,2,6,8-13,15H2,1H3,(H2,22,23,24).
What are the key properties of 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine?
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine has a molecular weight of 406.37 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine is sourced from PubChem (CID 109393192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).